Binding information for 2cem_ligand_3_203.mol2(FDBF03733)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2cem_ligand_3_203.mol2 | 2cem | 0.488636 | -6.92 | C([NH3+])c1ccc(c2ccccn2)cc1 | 14 |
Structure and binding mode of 2cem_ligand_3_203.mol2(FDBF03733)
Important binding residues for 2cem_ligand_3_203.mol2(FDBF03733)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2cem | ASP25 | -0.14 | -30.84 | -30.98 | 30.46 | -0.52 |
| 2cem | GLY27 | -0.66 | -4.06 | -4.72 | 3.74 | -0.98 |
| 2cem | ALA28 | -0.21 | 0.42 | 0.21 | -0.57 | -0.36 |
| 2cem | ILE50 | -0.85 | -0.12 | -0.97 | -0.34 | -1.31 |
| 2cem | PHE53 | -0.57 | 0.04 | -0.53 | -0.06 | -0.59 |
| 2cem | LEU123 | -0.52 | -17.56 | -18.08 | 17.46 | -0.62 |
| 2cem | ASP125 | -0.48 | -20.19 | -20.67 | 19.54 | -1.13 |
| 2cem | PRO181 | -1.52 | 1.35 | -0.17 | -1.26 | -1.43 |
| 2cem | VAL182 | -1.40 | -0.51 | -1.91 | 0.50 | -1.42 |
| 2cem | ILE184 | -0.78 | 0.98 | 0.2 | -1.02 | -0.83 |
